Hi,
I tried to optimize a structure, as my first calculation with Turbomole , I used the define program to set up the calculation. Then ran the calculation using ;
jobex -ri to run the RI-DFT optimization.
after 20 iterations the calculation stopped with out converging the structure, and the not.converged is as;
$convcrit
energy 6.0000000
cartesian gradient 3.0000000
cycles 20
previous value -10575.9440230200
$convinfo
energy change : actual value = 0.1620E-05 threshold = 0.1000E-05
geom. gradient : actual value = 0.6015E-04 threshold = 0.1000E-02
$convergence not reached
$end
It seems, the calculation has stoped due to exceeding the number of cycles, "20" , Is there a way to increase the number of optimization cycles through define, or atleast a way to add it to the control file?
When i grep cycle gradent
cycle = 1 SCF energy = -10575.9240638500 |dE/dxyz| = 0.076012
cycle = 2 SCF energy = -10575.9311414000 |dE/dxyz| = 0.052132
cycle = 3 SCF energy = -10575.9361785100 |dE/dxyz| = 0.038508
cycle = 4 SCF energy = -10575.9409603600 |dE/dxyz| = 0.035835
cycle = 5 SCF energy = -10575.9423307000 |dE/dxyz| = 0.026550
cycle = 6 SCF energy = -10575.9434444000 |dE/dxyz| = 0.010870
cycle = 7 SCF energy = -10575.9437423000 |dE/dxyz| = 0.008424
cycle = 8 SCF energy = -10575.9439430100 |dE/dxyz| = 0.004320
cycle = 9 SCF energy = -10575.9440122200 |dE/dxyz| = 0.002725
cycle = 10 SCF energy = -10575.9440270200 |dE/dxyz| = 0.001814
cycle = 11 SCF energy = -10575.9440256000 |dE/dxyz| = 0.001660
cycle = 12 SCF energy = -10575.9440226600 |dE/dxyz| = 0.001559
cycle = 13 SCF energy = -10575.9440288300 |dE/dxyz| = 0.001317
cycle = 14 SCF energy = -10575.9440373700 |dE/dxyz| = 0.001207
cycle = 15 SCF energy = -10575.9440397400 |dE/dxyz| = 0.001027
cycle = 16 SCF energy = -10575.9440375800 |dE/dxyz| = 0.000725
cycle = 17 SCF energy = -10575.9440317800 |dE/dxyz| = 0.000512
cycle = 18 SCF energy = -10575.9440258600 |dE/dxyz| = 0.000388
cycle = 19 SCF energy = -10575.9440246400 |dE/dxyz| = 0.000337
cycle = 20 SCF energy = -10575.9440230200 |dE/dxyz| = 0.000250
Thank you very much for looking into my problem.
